2-(5-cyano-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetic acid

• ChemBase ID: 43097
• Molecular Formular: C7H5N3O4
• Molecular Mass: 195.1323
• Monoisotopic Mass: 195.02800566
• SMILES: [nH]1c(=O)n(cc(c1=O)C#N)CC(=O)O
• Canonical SMILES: N#Cc1cn(CC(=O)O)c(=O)[nH]c1=O
• InChI: InChI=1S/C7H5N3O4/c8-1-4-2-10(3-5(11)12)7(14)9-6(4)13/h2H,3H2,(H,11,12)(H,9,13,14)
• InChIKey: IOAZBYWRQMHWEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-cyano-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetic acid
• IUPAC Traditional name: (5-cyano-2,4-dioxo-3H-pyrimidin-1-yl)acetic acid
• Synonyms: 2-[5-Cyano-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl]acetic acid; 2-(5-Cyano-3,4-dihydro-2,4-dioxopyrimidin-1(2H)-yl)ethanoic acid; 1-(Carboxymethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile; (5-Cyano-3,4-dihydro-2,4-dioxopyrimidin-1(2H)-yl)acetic acid; (5-cyano-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetic acid; 2-(5-cyano-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetic acid

Database IDs

• CAS Number: 56673-29-1
• MDL Number: MFCD09607899
• PubChem SID: 162047860
• PubChem CID: 21453656

CALCULATED PROPERTIES

• Acid pKa: 1.5899494
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -6.452108
• LogD (pH = 7.4): -6.807382
• Log P: -1.341773
• Molar Refractivity: 42.0042 cm^3
• Polarizability: 15.754549 Å^3
• Polar Surface Area: 110.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 239 °C; 236-239°C
• Partition Coefficient: -1.852

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%; 95%